@MOLECULE 92160941 40 42 1 SMALL USER_CHARGES @ATOM 1 O1 3.8586 -4.3036 -1.7557 O.2 1 noname -0.2899 2 O2 4.0472 1.0385 -1.0557 O.2 1 noname -0.2899 3 N1 3.9011 -0.7622 -2.7301 N.3 1 noname -0.0661 4 N2 3.5912 -2.3503 -0.3399 N.3 1 noname -0.0661 5 N3 0.0793 2.2376 0.4676 N.3 1 noname -0.0759 6 C1 4.5679 -2.1101 -2.6708 C.3 1 noname 0.0901 7 C2 2.8030 -1.1079 -0.5542 C.3 1 noname 0.0919 8 C3 6.0680 -1.9271 -2.4324 C.3 1 noname -0.0227 9 C4 2.3665 -0.5389 0.8243 C.3 1 noname -0.0016 10 C5 3.9846 -3.0706 -1.5933 C.2 1 noname 0.0495 11 C6 3.6548 -0.0947 -1.4083 C.2 1 noname 0.0495 12 C7 1.1730 0.3075 0.6590 C.2 1 noname -0.0315 13 C8 6.6704 -1.1101 -3.5772 C.3 1 noname -0.0608 14 C9 6.7458 -3.2974 -2.3721 C.3 1 noname -0.0608 15 C10 -0.1683 0.0006 0.3931 C.2 1 noname -0.0322 16 C11 1.2817 1.6990 0.7195 C.2 1 noname -0.1057 17 C12 -0.8138 1.2583 0.2927 C.2 1 noname -0.0886 18 C13 -0.8963 -1.2155 0.2141 C.2 1 noname -0.0400 19 C14 -2.2078 1.3869 0.0325 C.2 1 noname -0.0441 20 C15 -2.2954 -1.1008 -0.0571 C.2 1 noname -0.0540 21 C16 -2.9419 0.1782 -0.1359 C.2 1 noname -0.0512 22 H1 4.5119 -2.5861 -3.6498 H 1 noname 0.0569 23 H2 1.9108 -1.4139 -1.1194 H 1 noname 0.0569 24 H3 6.2248 -1.4024 -1.4899 H 1 noname 0.0318 25 H4 2.1372 -1.3621 1.5010 H 1 noname 0.0338 26 H5 3.2144 0.0429 1.1858 H 1 noname 0.0338 27 H6 3.6464 -0.3501 -3.5705 H 1 noname 0.1319 28 H7 3.8322 -2.6700 0.5437 H 1 noname 0.1319 29 H8 7.8146 -3.1670 -2.2023 H 1 noname 0.0234 30 H9 6.3167 -3.8795 -1.5565 H 1 noname 0.0234 31 H10 7.7392 -0.9797 -3.4073 H 1 noname 0.0234 32 H11 6.1875 -0.1338 -3.6201 H 1 noname 0.0234 33 H12 6.5137 -1.6347 -4.5197 H 1 noname 0.0234 34 H13 6.5891 -3.8221 -3.3146 H 1 noname 0.0234 35 H14 2.1351 2.2198 0.9219 H 1 noname 0.0792 36 H15 -0.1120 3.1874 0.4199 H 1 noname 0.1522 37 H16 -0.4385 -2.1248 0.2769 H 1 noname 0.0629 38 H17 -2.6584 2.2999 -0.0303 H 1 noname 0.0642 39 H18 -2.8467 -1.9473 -0.1979 H 1 noname 0.0622 40 H19 -3.9450 0.2222 -0.3156 H 1 noname 0.0623 @BOND 1 1 10 2 2 2 11 2 3 3 6 1 4 3 11 1 5 3 27 1 6 4 7 1 7 4 10 1 8 4 28 1 9 5 16 1 10 5 17 1 11 5 36 1 12 6 8 1 13 6 10 1 14 6 22 1 15 7 9 1 16 7 11 1 17 7 23 1 18 8 13 1 19 8 14 1 20 8 24 1 21 9 12 1 22 9 25 1 23 9 26 1 24 12 15 1 25 12 16 2 26 13 31 1 27 13 32 1 28 13 33 1 29 14 29 1 30 14 30 1 31 14 34 1 32 15 17 1 33 15 18 2 34 16 35 1 35 17 19 2 36 18 20 1 37 18 37 1 38 19 21 1 39 19 38 1 40 20 21 2 41 20 39 1 42 21 40 1 @SUBSTRUCTURE 1 noname 1